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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:02:20 UTC

Update Date

2021-09-26 23:03:46 UTC

HMDB ID

HMDB0251649

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole

Description

1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(1h-imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1h-indazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112111022D          

 35 39  0  0  0  0            999 V2000
   -2.3020   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3909   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -6.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -6.5877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
M  END

HMDB0251649
     RDKit          3D
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl...
 66 70  0  0  0  0  0  0  0  0999 V2000
   -2.0618    4.3405   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112111022D          

 35 39  0  0  0  0            999 V2000
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251649

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(CCN3CCN(CC3)C3=C(C)C(Cl)=CC=C3)=NN(CC3=CN=CN3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31ClN6O2/c1-18-21(27)5-4-6-23(18)32-11-9-31(10-12-32)8-7-22-20-13-25(34-2)26(35-3)14-24(20)33(30-22)16-19-15-28-17-29-19/h4-6,13-15,17H,7-12,16H2,1-3H3,(H,28,29)

> <INCHI_KEY>
KSWPGVNFLOBEBO-UHFFFAOYSA-N

> <FORMULA>
C26H31ClN6O2

> <MOLECULAR_WEIGHT>
495.02

> <EXACT_MASS>
494.219702

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.53143775015664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl}-1-[(1H-imidazol-5-yl)methyl]-5,6-dimethoxy-1H-indazole

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.746232687999999

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.85749396073755

> <JCHEM_PKA_STRONGEST_BASIC>
7.828001655564685

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
150.7749

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl}-1-(3H-imidazol-4-ylmethyl)-5,6-dimethoxyindazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251649
     RDKit          3D
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl...
 66 70  0  0  0  0  0  0  0  0999 V2000
   -2.0618    4.3405   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    3.7805    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.3979    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.5464    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.1792    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -0.8974   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -0.7554   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.3520    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.1576    0.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.9982   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    1.3276   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    0.2216   -0.8077 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    0.2788   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    0.3300   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    0.4025   -2.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922    0.4259   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444    0.3763   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    0.4033    1.3402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.3027    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    0.2357    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -0.9629   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -1.3241   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -2.0051    0.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -1.7174    0.6633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490   -2.6222    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -3.0311   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353   -2.4384   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0507   -3.2093   -1.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2268   -4.2666   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -4.1452   -0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -0.3766    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.4738    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    1.8404    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    2.6431    1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    2.1191    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    4.2274    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    5.4172   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    3.8381   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.9198   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.6900   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    0.0693   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.1296    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    0.6112    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    0.7784   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    1.8320   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    1.3491    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    2.2923   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    0.3101   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824    0.4407   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.4838   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    1.2054    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512   -0.3095    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -0.4537    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -1.8546   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -0.8235   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.7717    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -2.0585   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -2.0805    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -3.4836    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510   -1.5227   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -5.0362   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -4.8199   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775    0.0148    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2477    1.3229    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736    1.6529    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6730    2.9065    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
  6 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 24 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 33  3  1  0
 31  5  2  0
 22  9  1  0
 30 26  1  0
 19 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 27 60  1  0
 29 61  1  0
 30 62  1  0
 32 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.297  -9.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.267 -10.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.760 -10.192   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.730 -11.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.206 -12.801   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.712 -13.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.742 -11.977   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -5.249 -12.297   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0      -1.284  -8.727   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.333  -5.798   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.220  -1.303   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.360   4.058   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.694   4.828   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.838   3.798   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.212   2.391   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   17                                                  
CONECT   26   23   27                                                       
CONECT   27   26                                                            
CONECT   28   22   29                                                       
CONECT   29   28                                                            
CONECT   30   19   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0251649
HETATM    1  C1  UNL     1      -2.062   4.340  -0.083  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.277   3.780   0.368  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.407   2.398   0.461  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.376   1.546   0.125  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.523   0.179   0.224  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.679  -0.897  -0.041  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.271  -0.755  -0.545  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.569  -0.352   0.617  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.956  -0.158   0.334  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.216   0.998  -0.499  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.700   1.328  -0.248  1.00  0.00           C  
HETATM   12  N2  UNL     1       4.428   0.222  -0.808  1.00  0.00           N  
HETATM   13  C10 UNL     1       5.816   0.279  -0.971  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.403   0.330  -2.241  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.765   0.402  -2.431  1.00  0.00           C  
HETATM   16  C13 UNL     1       8.592   0.426  -1.327  1.00  0.00           C  
HETATM   17  C14 UNL     1       8.044   0.376  -0.061  1.00  0.00           C  
HETATM   18 CL1  UNL     1       9.108   0.403   1.340  1.00  0.00          CL  
HETATM   19  C15 UNL     1       6.655   0.303   0.104  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.111   0.236   1.478  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.703  -0.963  -1.202  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.630  -1.324  -0.167  1.00  0.00           C  
HETATM   23  N3  UNL     1      -2.379  -2.005   0.243  1.00  0.00           N  
HETATM   24  N4  UNL     1      -3.588  -1.717   0.663  1.00  0.00           N  
HETATM   25  C19 UNL     1      -4.649  -2.622   1.066  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.507  -3.031  -0.046  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.635  -2.438  -0.551  1.00  0.00           C  
HETATM   28  N5  UNL     1      -7.051  -3.209  -1.570  1.00  0.00           N  
HETATM   29  C22 UNL     1      -6.227  -4.267  -1.728  1.00  0.00           C  
HETATM   30  N6  UNL     1      -5.285  -4.145  -0.788  1.00  0.00           N  
HETATM   31  C23 UNL     1      -3.703  -0.377   0.661  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.757   0.474   1.005  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.596   1.840   0.901  1.00  0.00           C  
HETATM   34  O2  UNL     1      -5.670   2.643   1.253  1.00  0.00           O  
HETATM   35  C26 UNL     1      -6.897   2.119   1.712  1.00  0.00           C  
HETATM   36  H1  UNL     1      -1.330   4.227   0.767  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.148   5.417  -0.303  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.636   3.838  -0.957  1.00  0.00           H  
HETATM   39  H4  UNL     1      -1.428   1.920  -0.222  1.00  0.00           H  
HETATM   40  H5  UNL     1       0.017  -1.690  -1.030  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.296   0.069  -1.309  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.503  -1.130   1.412  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.170   0.611   1.004  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.135   0.778  -1.575  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.588   1.832  -0.191  1.00  0.00           H  
HETATM   46  H11 UNL     1       3.830   1.349   0.834  1.00  0.00           H  
HETATM   47  H12 UNL     1       3.924   2.292  -0.749  1.00  0.00           H  
HETATM   48  H13 UNL     1       5.716   0.310  -3.091  1.00  0.00           H  
HETATM   49  H14 UNL     1       8.182   0.441  -3.411  1.00  0.00           H  
HETATM   50  H15 UNL     1       9.676   0.484  -1.495  1.00  0.00           H  
HETATM   51  H16 UNL     1       5.930   1.205   1.941  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.851  -0.309   2.146  1.00  0.00           H  
HETATM   53  H18 UNL     1       5.221  -0.454   1.491  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.355  -1.855  -1.290  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.242  -0.823  -2.210  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.192  -1.772   0.684  1.00  0.00           H  
HETATM   57  H22 UNL     1       1.982  -2.058  -0.657  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.308  -2.081   1.804  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.244  -3.484   1.660  1.00  0.00           H  
HETATM   60  H25 UNL     1      -7.051  -1.523  -0.149  1.00  0.00           H  
HETATM   61  H26 UNL     1      -6.359  -5.036  -2.495  1.00  0.00           H  
HETATM   62  H27 UNL     1      -4.499  -4.820  -0.656  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.677   0.015   1.345  1.00  0.00           H  
HETATM   64  H29 UNL     1      -7.248   1.323   1.000  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.774   1.653   2.695  1.00  0.00           H  
HETATM   66  H31 UNL     1      -7.673   2.906   1.683  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   39
CONECT    5    6   31   31
CONECT    6    7   23   23
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   22
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   21
CONECT   13   14   14   19
CONECT   14   15   48
CONECT   15   16   16   49
CONECT   16   17   50
CONECT   17   18   19   19
CONECT   19   20
CONECT   20   51   52   53
CONECT   21   22   54   55
CONECT   22   56   57
CONECT   23   24
CONECT   24   25   31
CONECT   25   26   58   59
CONECT   26   27   27   30
CONECT   27   28   60
CONECT   28   29   29
CONECT   29   30   61
CONECT   30   62
CONECT   31   32
CONECT   32   33   33   63
CONECT   33   34
CONECT   34   35
CONECT   35   64   65   66
END

HMDB0251649
     RDKit          3D
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl...
 66 70  0  0  0  0  0  0  0  0999 V2000
   -2.0618    4.3405   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    3.7805    0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.3979    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.5464    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.1792    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -0.8974   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -0.7554   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.3520    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.1576    0.3341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.9982   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    1.3276   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    0.2216   -0.8077 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    0.2788   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029    0.3300   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    0.4025   -2.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922    0.4259   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444    0.3763   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    0.4033    1.3402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.3027    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    0.2357    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -0.9629   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -1.3241   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -2.0051    0.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -1.7174    0.6633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490   -2.6222    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069   -3.0311   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353   -2.4384   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0507   -3.2093   -1.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2268   -4.2666   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -4.1452   -0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -0.3766    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    0.4738    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    1.8404    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    2.6431    1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    2.1191    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    4.2274    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    5.4172   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    3.8381   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.9198   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.6900   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    0.0693   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.1296    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695    0.6112    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    0.7784   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    1.8320   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    1.3491    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    2.2923   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    0.3101   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824    0.4407   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.4838   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    1.2054    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512   -0.3095    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212   -0.4537    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -1.8546   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -0.8235   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.7717    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -2.0585   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -2.0805    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -3.4836    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0510   -1.5227   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -5.0362   -2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -4.8199   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775    0.0148    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2477    1.3229    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736    1.6529    2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6730    2.9065    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 12 21  1  0
 21 22  1  0
  6 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 24 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 33  3  1  0
 31  5  2  0
 22  9  1  0
 30 26  1  0
 19 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 27 60  1  0
 29 61  1  0
 30 62  1  0
 32 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-(4-(3-Chloro-2-methylphenyl)1-piperazinyl)ethyl)5,6-dimethoxy-1-(4-imidazolylmethyl)-1H-indazol dihydrochloride 3.5 hydrate	HMDB

Chemical Formula

C₂₆H₃₁ClN₆O₂

Average Molecular Weight

495.02

Monoisotopic Molecular Weight

494.219702

IUPAC Name

3-{2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl}-1-[(1H-imidazol-5-yl)methyl]-5,6-dimethoxy-1H-indazole

Traditional Name

3-{2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl}-1-(3H-imidazol-4-ylmethyl)-5,6-dimethoxyindazole

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(CCN3CCN(CC3)C3=C(C)C(Cl)=CC=C3)=NN(CC3=CN=CN3)C2=C1

InChI Identifier

InChI=1S/C26H31ClN6O2/c1-18-21(27)5-4-6-23(18)32-11-9-31(10-12-32)8-7-22-20-13-25(34-2)26(35-3)14-24(20)33(30-22)16-19-15-28-17-29-19/h4-6,13-15,17H,7-12,16H2,1-3H3,(H,28,29)

InChI Key

KSWPGVNFLOBEBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Benzopyrazole
Indazole
Anisole
Phenol ether
Aminotoluene
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aralkylamine
Toluene
N-alkylpiperazine
Benzenoid
Aryl halide
Aryl chloride
Monocyclic benzene moiety
Pyrazole
Heteroaromatic compound
Imidazole
Azole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organooxygen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.15	ALOGPS
logP	3.75	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.77 m³·mol⁻¹	ChemAxon
Polarizability	54.53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	215.76	30932474
DeepCCS	[M-H]-	213.402	30932474
DeepCCS	[M-2H]-	246.286	30932474
DeepCCS	[M+Na]+	221.853	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole	COC1=C(OC)C=C2C(CCN3CCN(CC3)C3=C(C)C(Cl)=CC=C3)=NN(CC3=CN=CN3)C2=C1	5060.4	Standard polar	33892256
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole	COC1=C(OC)C=C2C(CCN3CCN(CC3)C3=C(C)C(Cl)=CC=C3)=NN(CC3=CN=CN3)C2=C1	3528.0	Standard non polar	33892256
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole	COC1=C(OC)C=C2C(CCN3CCN(CC3)C3=C(C)C(Cl)=CC=C3)=NN(CC3=CN=CN3)C2=C1	4415.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole,1TMS,isomer #1	COC1=CC2=C(C=C1OC)N(CC1=CN=CN1[Si](C)(C)C)N=C2CCN1CCN(C2=CC=CC(Cl)=C2C)CC1	4181.4	Semi standard non polar	33892256
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole,1TMS,isomer #1	COC1=CC2=C(C=C1OC)N(CC1=CN=CN1[Si](C)(C)C)N=C2CCN1CCN(C2=CC=CC(Cl)=C2C)CC1	4041.9	Standard non polar	33892256
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole,1TMS,isomer #1	COC1=CC2=C(C=C1OC)N(CC1=CN=CN1[Si](C)(C)C)N=C2CCN1CCN(C2=CC=CC(Cl)=C2C)CC1	5682.6	Standard polar	33892256
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C2CCN1CCN(C2=CC=CC(Cl)=C2C)CC1	4324.3	Semi standard non polar	33892256
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C2CCN1CCN(C2=CC=CC(Cl)=C2C)CC1	4195.2	Standard non polar	33892256
1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)N(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N=C2CCN1CCN(C2=CC=CC(Cl)=C2C)CC1	5649.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-6192300000-087d93239584808fd7e8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole 10V, Positive-QTOF	splash10-0002-0000900000-8fe32b5132b045c2a9d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole 20V, Positive-QTOF	splash10-0002-0010900000-fd7f19b5f78d679e4529	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole 40V, Positive-QTOF	splash10-001r-0980400000-34ef8f972510bb351c9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole 10V, Negative-QTOF	splash10-0006-0000900000-2d8c6c0c95ad00c955e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole 20V, Negative-QTOF	splash10-001l-7000900000-17927777d98b37a0cb37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole 40V, Negative-QTOF	splash10-001i-9130100000-5a2c7866bcf0b229306a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8046092

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9870401

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole (HMDB0251649)

MOL for HMDB0251649 (1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole)

3D MOL for HMDB0251649 (1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole)

3D SDF for HMDB0251649 (1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole)

3D-SDF for HMDB0251649 (1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole)

PDB for HMDB0251649 (1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole)

3D PDB for HMDB0251649 (1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole)

SMILES for HMDB0251649 (1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole)

INCHI for HMDB0251649 (1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole)

Structure for HMDB0251649 (1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole)

3D Structure for HMDB0251649 (1-(1H-Imidazole-4-ylmethyl)-3-[2-[4-(2-methyl-3-chlorophenyl)piperazino]ethyl]-5,6-dimethoxy-1H-indazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra